============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 28 1.040 0.692 6.362 3.250 -99.200 -91.000 TRP6 28 1.020 -0.739 4.669 2.440 -99.200 -91.000 HIS 37 0.900 -2.206 10.511 -8.545 -99.200 -91.000 TYR 38 0.840 -0.320 9.835 -0.379 -99.200 -91.000 TRP 39 1.040 -0.169 3.654 -9.123 -99.200 -91.000 TRP6 39 1.020 -2.467 3.448 -9.614 -99.200 -91.000 TYR 42 0.840 -4.152 -5.044 -3.720 -99.200 -91.000 HIS 62 0.900 -6.880 5.886 7.047 -99.200 -91.000 TYR 74 0.840 -2.292 -10.270 -0.623 -99.200 -91.000 TYR 82 0.840 5.280 14.380 -4.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ekjA12 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2ekjA12 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.61 2ekjA12 SER 2 H 0.00 0.15 0.03 -0.55 8.46 8.10 2ekjA12 SER 2 HA 0.00 0.17 0.92 -0.75 4.49 4.83 2ekjA12 SER 2 HB2 0.00 0.06 -0.09 -0.04 3.95 3.88 2ekjA12 SER 2 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 2ekjA12 SER 3 H 0.00 0.22 0.04 -0.55 8.46 8.18 2ekjA12 SER 3 HA 0.00 0.12 0.76 -0.75 4.49 4.62 2ekjA12 SER 3 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 2ekjA12 SER 3 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2ekjA12 GLY 4 H -0.00 0.26 0.05 -0.55 8.43 8.20 2ekjA12 GLY 4 HA2 0.00 0.13 0.79 -0.51 4.01 4.42 2ekjA12 GLY 4 HA3 -0.00 0.04 0.23 -0.51 4.01 3.77 2ekjA12 SER 5 H 0.00 0.14 0.05 -0.55 8.46 8.10 2ekjA12 SER 5 HA -0.01 0.02 0.41 -0.75 4.49 4.16 2ekjA12 SER 5 HB2 -0.01 0.15 -0.04 -0.04 3.95 4.01 2ekjA12 SER 5 HB3 0.01 0.01 0.15 -0.04 3.93 4.05 2ekjA12 SER 6 H -0.03 0.16 0.15 -0.55 8.46 8.20 2ekjA12 SER 6 HA -0.03 0.16 0.89 -0.75 4.49 4.75 2ekjA12 SER 6 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.95 2ekjA12 SER 6 HB3 -0.02 0.11 -0.05 -0.04 3.93 3.93 2ekjA12 GLY 7 H -0.07 0.21 -0.13 -0.55 8.43 7.90 2ekjA12 GLY 7 HA2 -0.12 0.01 0.36 -0.51 4.01 3.76 2ekjA12 GLY 7 HA3 -0.12 0.23 0.89 -0.51 4.01 4.51 2ekjA12 ARG 8 H -0.14 0.19 -0.35 -0.55 8.46 7.61 2ekjA12 ARG 8 HA -0.83 0.21 0.92 -0.75 4.34 3.89 2ekjA12 ARG 8 HB2 -0.05 -0.03 0.02 -0.04 1.90 1.80 2ekjA12 ARG 8 HB3 0.07 0.05 -0.12 -0.04 1.80 1.76 2ekjA12 ARG 8 HG2 -0.41 0.07 -0.12 -0.04 1.67 1.17 2ekjA12 ARG 8 HG3 -0.24 -0.10 -0.30 -0.04 1.67 0.99 2ekjA12 ARG 8 HD2 0.09 0.06 -0.40 -0.04 3.22 2.92 2ekjA12 ARG 8 HD3 0.06 -0.06 -0.21 -0.04 3.22 2.97 2ekjA12 SER 9 H -0.03 0.27 0.07 -0.55 8.46 8.22 2ekjA12 SER 9 HA 0.05 0.18 0.97 -0.75 4.49 4.93 2ekjA12 SER 9 HB2 0.01 -0.09 -0.11 -0.04 3.95 3.73 2ekjA12 SER 9 HB3 0.09 -0.03 0.12 -0.04 3.93 4.06 2ekjA12 PRO 10 HA 0.08 0.00 0.45 -0.51 4.44 4.46 2ekjA12 PRO 10 HB2 -0.00 0.15 -0.11 -0.04 2.28 2.28 2ekjA12 PRO 10 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 2ekjA12 PRO 10 HG2 0.03 0.03 -0.03 -0.04 2.03 2.01 2ekjA12 PRO 10 HG3 0.03 -0.01 0.02 -0.04 2.03 2.02 2ekjA12 PRO 10 HD2 0.04 0.05 0.23 -0.04 3.68 3.97 2ekjA12 PRO 10 HD3 0.06 0.12 0.14 -0.04 3.65 3.93 2ekjA12 PRO 11 HA 0.03 0.22 0.46 -0.51 4.44 4.65 2ekjA12 PRO 11 HB2 -0.40 0.03 -0.11 -0.04 2.28 1.76 2ekjA12 PRO 11 HB3 -0.46 0.05 -0.03 -0.04 2.02 1.53 2ekjA12 PRO 11 HG2 -0.30 0.05 0.01 -0.04 2.03 1.75 2ekjA12 PRO 11 HG3 -0.52 -0.04 -0.17 -0.04 2.03 1.26 2ekjA12 PRO 11 HD2 -0.08 0.17 0.15 -0.04 3.68 3.89 2ekjA12 PRO 11 HD3 -0.05 0.03 0.15 -0.04 3.65 3.74 2ekjA12 SER 12 H 0.08 0.30 0.24 -0.55 8.46 8.53 2ekjA12 SER 12 HA 0.03 0.19 0.89 -0.75 4.49 4.84 2ekjA12 SER 12 HB2 0.05 0.04 0.04 -0.04 3.95 4.03 2ekjA12 SER 12 HB3 0.04 -0.12 0.15 -0.04 3.93 3.95 2ekjA12 ASN 13 H 0.04 0.14 0.15 -0.55 8.53 8.32 2ekjA12 ASN 13 HA 0.04 0.04 0.32 -0.75 4.76 4.41 2ekjA12 ASN 13 HB2 0.08 0.16 -0.15 -0.04 2.88 2.93 2ekjA12 ASN 13 HB3 0.05 0.01 0.19 -0.04 2.79 3.00 2ekjA12 ASN 13 HD21 0.05 0.03 -0.20 -0.04 7.03 6.87 2ekjA12 ASN 13 HD22 0.03 0.00 -0.05 -0.04 7.74 7.69 2ekjA12 LEU 14 H 0.06 -0.01 -0.12 -0.55 8.37 7.74 2ekjA12 LEU 14 HA 0.17 0.25 0.43 -0.75 4.35 4.45 2ekjA12 LEU 14 HB2 0.04 -0.07 0.08 -0.04 1.64 1.65 2ekjA12 LEU 14 HB3 0.07 -0.03 -0.11 -0.04 1.64 1.52 2ekjA12 LEU 14 HG 0.02 0.00 -0.15 -0.04 1.64 1.47 2ekjA12 LEU 14 HD13 -0.03 0.03 -0.15 -0.04 0.93 0.74 2ekjA12 LEU 14 HD23 0.11 0.02 -0.07 -0.04 0.89 0.90 2ekjA12 ALA 15 H 0.13 0.43 0.18 -0.55 8.40 8.59 2ekjA12 ALA 15 HA 0.04 0.12 0.84 -0.75 4.34 4.59 2ekjA12 ALA 15 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2ekjA12 LEU 16 H 0.04 0.17 0.03 -0.55 8.37 8.06 2ekjA12 LEU 16 HA 0.04 0.24 0.89 -0.75 4.35 4.77 2ekjA12 LEU 16 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2ekjA12 LEU 16 HB3 0.04 0.00 -0.05 -0.04 1.64 1.58 2ekjA12 LEU 16 HG 0.06 0.10 -0.01 -0.04 1.64 1.74 2ekjA12 LEU 16 HD13 0.07 -0.00 -0.19 -0.04 0.93 0.76 2ekjA12 LEU 16 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 2ekjA12 ALA 17 H 0.00 0.75 0.28 -0.55 8.40 8.89 2ekjA12 ALA 17 HA -0.00 0.16 0.93 -0.75 4.34 4.67 2ekjA12 ALA 17 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.29 2ekjA12 SER 18 H -0.01 0.24 0.10 -0.55 8.46 8.25 2ekjA12 SER 18 HA -0.02 0.07 1.07 -0.75 4.49 4.85 2ekjA12 SER 18 HB2 0.01 0.18 -0.07 -0.04 3.95 4.02 2ekjA12 SER 18 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2ekjA12 GLU 19 H -0.03 0.16 0.25 -0.55 8.60 8.43 2ekjA12 GLU 19 HA -0.02 0.22 0.89 -0.75 4.29 4.62 2ekjA12 GLU 19 HB2 -0.04 -0.00 0.02 -0.04 2.09 2.03 2ekjA12 GLU 19 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 2ekjA12 GLU 19 HG2 -0.04 -0.01 -0.11 -0.04 2.34 2.14 2ekjA12 GLU 19 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.20 2ekjA12 THR 20 H -0.03 0.21 0.27 -0.55 8.28 8.18 2ekjA12 THR 20 HA -0.02 0.28 0.81 -0.75 4.39 4.71 2ekjA12 THR 20 HB -0.02 0.12 -0.02 -0.04 4.32 4.36 2ekjA12 THR 20 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 2ekjA12 PRO 21 HA -0.00 0.10 0.40 -0.51 4.44 4.42 2ekjA12 PRO 21 HB2 0.00 0.03 -0.08 -0.04 2.28 2.20 2ekjA12 PRO 21 HB3 0.00 0.09 -0.10 -0.04 2.02 1.98 2ekjA12 PRO 21 HG2 -0.01 0.03 -0.08 -0.04 2.03 1.94 2ekjA12 PRO 21 HG3 -0.00 0.07 -0.09 -0.04 2.03 1.97 2ekjA12 PRO 21 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 2ekjA12 PRO 21 HD3 -0.01 0.20 0.05 -0.04 3.65 3.84 2ekjA12 ASP 22 H -0.03 -0.07 -0.79 -0.55 8.40 6.96 2ekjA12 ASP 22 HA -0.03 0.47 0.86 -0.75 4.63 5.17 2ekjA12 ASP 22 HB2 -0.03 -0.02 -0.04 -0.04 2.71 2.57 2ekjA12 ASP 22 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 2ekjA12 SER 23 H -0.06 0.39 -0.09 -0.55 8.46 8.15 2ekjA12 SER 23 HA -0.15 0.39 0.56 -0.75 4.49 4.54 2ekjA12 SER 23 HB2 -0.07 -0.08 -0.13 -0.04 3.95 3.64 2ekjA12 SER 23 HB3 -0.09 0.01 -0.19 -0.04 3.93 3.61 2ekjA12 LEU 24 H -0.17 0.39 0.15 -0.55 8.37 8.19 2ekjA12 LEU 24 HA -0.07 0.05 1.13 -0.75 4.35 4.71 2ekjA12 LEU 24 HB2 -0.12 -0.00 -0.08 -0.04 1.64 1.40 2ekjA12 LEU 24 HB3 -0.16 -0.01 0.10 -0.04 1.64 1.53 2ekjA12 LEU 24 HG -0.02 0.24 -0.17 -0.04 1.64 1.65 2ekjA12 LEU 24 HD13 0.01 0.02 -0.25 -0.04 0.93 0.66 2ekjA12 LEU 24 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 2ekjA12 GLN 25 H -0.04 0.48 0.42 -0.55 8.47 8.78 2ekjA12 GLN 25 HA -0.04 0.09 0.74 -0.75 4.36 4.40 2ekjA12 GLN 25 HB2 -0.05 -0.09 0.11 -0.04 2.15 2.07 2ekjA12 GLN 25 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.98 2ekjA12 GLN 25 HG2 -0.10 -0.02 -0.05 -0.04 2.40 2.20 2ekjA12 GLN 25 HG3 -0.08 0.04 0.02 -0.04 2.39 2.33 2ekjA12 GLN 25 HE21 -0.06 -0.02 -0.05 -0.04 6.97 6.79 2ekjA12 GLN 25 HE22 -0.06 -0.01 -0.08 -0.04 7.69 7.49 2ekjA12 VAL 26 H -0.01 0.45 0.37 -0.55 8.24 8.49 2ekjA12 VAL 26 HA 0.06 0.20 0.90 -0.75 4.13 4.54 2ekjA12 VAL 26 HB 0.09 0.02 -0.13 -0.04 2.12 2.06 2ekjA12 VAL 26 HG13 0.17 -0.02 0.01 -0.04 0.97 1.09 2ekjA12 VAL 26 HG23 0.35 0.02 -0.14 -0.04 0.95 1.14 2ekjA12 SER 27 H 0.08 0.38 0.28 -0.55 8.46 8.66 2ekjA12 SER 27 HA -0.65 0.22 1.12 -0.75 4.49 4.43 2ekjA12 SER 27 HB2 -0.15 -0.10 -0.05 -0.04 3.95 3.61 2ekjA12 SER 27 HB3 -0.08 0.01 0.06 -0.04 3.93 3.88 2ekjA12 TRP 28 H -0.53 0.48 0.35 -0.55 7.97 7.73 2ekjA12 TRP 28 HA -0.03 0.18 0.34 -0.75 4.62 4.36 2ekjA12 TRP 28 HB2 -0.08 -0.02 -0.05 -0.04 3.23 3.04 2ekjA12 TRP 28 HB3 -0.07 0.08 -0.13 -0.04 3.23 3.08 2ekjA12 TRP 28 HD1 -0.25 0.02 -0.53 -0.04 7.22 6.42 2ekjA12 TRP 28 HE1 -1.16 0.04 -0.14 -0.04 10.20 8.90 2ekjA12 TRP 28 HE3 -0.06 0.14 -0.54 -0.04 7.59 7.09 2ekjA12 TRP 28 HZ2 -0.21 0.03 -0.27 -0.04 7.44 6.95 2ekjA12 TRP 28 HZ3 -0.05 -0.02 -0.29 -0.04 7.13 6.73 2ekjA12 TRP 28 HH2 -0.05 -0.01 -0.28 -0.04 7.19 6.81 2ekjA12 THR 29 H 0.24 0.50 0.17 -0.55 8.28 8.65 2ekjA12 THR 29 HA 0.06 0.19 0.91 -0.75 4.39 4.80 2ekjA12 THR 29 HB 0.10 -0.04 0.08 -0.04 4.32 4.41 2ekjA12 THR 29 HG23 0.07 -0.00 -0.16 -0.04 1.22 1.09 2ekjA12 PRO 30 HA 0.28 0.06 0.40 -0.51 4.44 4.66 2ekjA12 PRO 30 HB2 0.19 0.13 -0.06 -0.04 2.28 2.50 2ekjA12 PRO 30 HB3 0.27 0.06 0.03 -0.04 2.02 2.33 2ekjA12 PRO 30 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 2ekjA12 PRO 30 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 2ekjA12 PRO 30 HD2 0.06 0.01 0.27 -0.04 3.68 3.97 2ekjA12 PRO 30 HD3 0.01 0.23 0.24 -0.04 3.65 4.09 2ekjA12 PRO 31 HA 0.11 0.03 0.35 -0.51 4.44 4.43 2ekjA12 PRO 31 HB2 0.17 -0.17 0.07 -0.04 2.28 2.30 2ekjA12 PRO 31 HB3 0.16 0.10 0.08 -0.04 2.02 2.32 2ekjA12 PRO 31 HG2 0.30 0.19 -0.07 -0.04 2.03 2.41 2ekjA12 PRO 31 HG3 0.33 0.15 0.09 -0.04 2.03 2.56 2ekjA12 PRO 31 HD2 0.38 0.07 0.13 -0.04 3.68 4.22 2ekjA12 PRO 31 HD3 0.25 0.14 0.13 -0.04 3.65 4.12 2ekjA12 LEU 32 H 0.07 0.05 0.11 -0.55 8.37 8.06 2ekjA12 LEU 32 HA 0.06 0.13 0.43 -0.75 4.35 4.21 2ekjA12 LEU 32 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2ekjA12 LEU 32 HB3 0.03 -0.07 0.12 -0.04 1.64 1.67 2ekjA12 LEU 32 HG 0.03 0.03 0.03 -0.04 1.64 1.69 2ekjA12 LEU 32 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 2ekjA12 LEU 32 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 2ekjA12 GLY 33 H 0.05 -0.02 -0.02 -0.55 8.43 7.89 2ekjA12 GLY 33 HA2 0.04 -0.01 0.54 -0.51 4.01 4.07 2ekjA12 GLY 33 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 2ekjA12 ARG 34 H 0.08 0.03 0.18 -0.55 8.46 8.19 2ekjA12 ARG 34 HA 0.08 0.11 0.26 -0.75 4.34 4.04 2ekjA12 ARG 34 HB2 0.04 0.02 0.06 -0.04 1.90 1.98 2ekjA12 ARG 34 HB3 0.05 -0.00 0.15 -0.04 1.80 1.96 2ekjA12 ARG 34 HG2 0.05 -0.01 -0.51 -0.04 1.67 1.17 2ekjA12 ARG 34 HG3 0.04 -0.00 -0.07 -0.04 1.67 1.60 2ekjA12 ARG 34 HD2 0.06 0.01 0.06 -0.04 3.22 3.31 2ekjA12 ARG 34 HD3 0.15 -0.01 -0.06 -0.04 3.22 3.26 2ekjA12 VAL 35 H -0.03 0.16 0.06 -0.55 8.24 7.87 2ekjA12 VAL 35 HA -0.29 0.25 1.01 -0.75 4.13 4.34 2ekjA12 VAL 35 HB -0.54 -0.02 0.11 -0.04 2.12 1.63 2ekjA12 VAL 35 HG13 -0.77 -0.02 -0.05 -0.04 0.97 0.08 2ekjA12 VAL 35 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 2ekjA12 LEU 36 H -0.16 0.23 0.14 -0.55 8.37 8.03 2ekjA12 LEU 36 HA -0.02 -0.02 0.34 -0.75 4.35 3.91 2ekjA12 LEU 36 HB2 -0.07 -0.02 -0.04 -0.04 1.64 1.48 2ekjA12 LEU 36 HB3 0.16 -0.00 -0.03 -0.04 1.64 1.73 2ekjA12 LEU 36 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 2ekjA12 LEU 36 HD13 0.04 0.02 -0.29 -0.04 0.93 0.65 2ekjA12 LEU 36 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 2ekjA12 HIS 37 H -0.45 0.22 -0.08 -0.55 8.41 7.56 2ekjA12 HIS 37 HA -0.15 0.07 0.73 -0.75 4.63 4.52 2ekjA12 HIS 37 HB2 0.06 -0.01 0.03 -0.04 3.26 3.30 2ekjA12 HIS 37 HB3 -0.02 0.09 -0.04 -0.04 3.20 3.19 2ekjA12 HIS 37 HD2 -0.08 -0.06 -0.26 -0.04 6.97 6.52 2ekjA12 HIS 37 HE1 -0.22 0.03 -0.08 -0.04 7.75 7.43 2ekjA12 TYR 38 H 0.18 0.59 0.28 -0.55 8.29 8.79 2ekjA12 TYR 38 HA -0.02 0.18 0.98 -0.75 4.56 4.95 2ekjA12 TYR 38 HB2 0.23 0.02 0.09 -0.04 3.06 3.35 2ekjA12 TYR 38 HB3 0.04 -0.00 -0.10 -0.04 2.98 2.87 2ekjA12 TYR 38 HD2 0.09 0.04 -0.16 -0.04 7.15 7.07 2ekjA12 TYR 38 HE2 0.09 0.19 -0.01 -0.04 6.85 7.09 2ekjA12 TRP 39 H 0.25 0.46 0.20 -0.55 7.97 8.35 2ekjA12 TRP 39 HA 0.09 0.03 0.58 -0.75 4.62 4.56 2ekjA12 TRP 39 HB2 0.05 -0.04 0.04 -0.04 3.23 3.23 2ekjA12 TRP 39 HB3 -0.02 0.03 0.16 -0.04 3.23 3.37 2ekjA12 TRP 39 HD1 -0.00 0.00 -0.13 -0.04 7.22 7.05 2ekjA12 TRP 39 HE1 0.00 -0.00 -0.13 -0.04 10.20 10.04 2ekjA12 TRP 39 HE3 0.11 -0.04 -0.11 -0.04 7.59 7.51 2ekjA12 TRP 39 HZ2 0.01 0.01 -0.10 -0.04 7.44 7.32 2ekjA12 TRP 39 HZ3 0.04 -0.07 -0.10 -0.04 7.13 6.95 2ekjA12 TRP 39 HH2 0.02 0.01 -0.11 -0.04 7.19 7.07 2ekjA12 LEU 40 H -0.24 0.42 0.27 -0.55 8.37 8.27 2ekjA12 LEU 40 HA -0.25 0.18 0.81 -0.75 4.35 4.34 2ekjA12 LEU 40 HB2 -0.05 0.08 0.01 -0.04 1.64 1.64 2ekjA12 LEU 40 HB3 -0.10 -0.07 0.07 -0.04 1.64 1.51 2ekjA12 LEU 40 HG -0.20 0.00 -0.22 -0.04 1.64 1.18 2ekjA12 LEU 40 HD13 0.17 0.01 -0.20 -0.04 0.93 0.87 2ekjA12 LEU 40 HD23 0.04 -0.02 -0.28 -0.04 0.89 0.58 2ekjA12 THR 41 H -0.20 0.60 0.14 -0.55 8.28 8.27 2ekjA12 THR 41 HA -0.34 0.23 1.16 -0.75 4.39 4.68 2ekjA12 THR 41 HB -0.14 0.00 0.12 -0.04 4.32 4.26 2ekjA12 THR 41 HG23 -0.32 -0.01 -0.14 -0.04 1.22 0.71 2ekjA12 TYR 42 H -0.04 0.10 -0.11 -0.55 8.29 7.69 2ekjA12 TYR 42 HA -0.00 0.19 0.60 -0.75 4.56 4.59 2ekjA12 TYR 42 HB2 0.04 0.00 -0.10 -0.04 3.06 2.96 2ekjA12 TYR 42 HB3 -0.04 -0.04 -0.07 -0.04 2.98 2.79 2ekjA12 TYR 42 HD2 0.01 -0.03 -0.27 -0.04 7.15 6.82 2ekjA12 TYR 42 HE2 -0.04 0.03 -0.16 -0.04 6.85 6.64 2ekjA12 ALA 43 H 0.23 0.18 -0.08 -0.55 8.40 8.19 2ekjA12 ALA 43 HA 0.12 0.10 0.37 -0.75 4.34 4.17 2ekjA12 ALA 43 HB3 -0.07 0.04 -0.08 -0.04 1.41 1.26 2ekjA12 PRO 44 HA -0.56 0.20 0.53 -0.51 4.44 4.10 2ekjA12 PRO 44 HB2 -0.18 -0.14 0.11 -0.04 2.28 2.03 2ekjA12 PRO 44 HB3 -0.39 0.12 0.11 -0.04 2.02 1.82 2ekjA12 PRO 44 HG2 -0.08 0.00 0.08 -0.04 2.03 1.99 2ekjA12 PRO 44 HG3 -0.07 0.05 0.08 -0.04 2.03 2.05 2ekjA12 PRO 44 HD2 -0.04 0.45 0.15 -0.04 3.68 4.20 2ekjA12 PRO 44 HD3 0.03 0.13 0.12 -0.04 3.65 3.89 2ekjA12 ALA 45 H -0.14 0.13 0.18 -0.55 8.40 8.02 2ekjA12 ALA 45 HA -0.04 0.12 0.26 -0.75 4.34 3.93 2ekjA12 ALA 45 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.31 2ekjA12 SER 46 H -0.11 -0.05 -0.80 -0.55 8.46 6.96 2ekjA12 SER 46 HA -0.04 0.02 0.30 -0.75 4.49 4.01 2ekjA12 SER 46 HB2 -0.05 0.01 0.06 -0.04 3.95 3.93 2ekjA12 SER 46 HB3 -0.08 -0.01 0.05 -0.04 3.93 3.86 2ekjA12 GLY 47 H -0.06 0.66 -0.32 -0.55 8.43 8.17 2ekjA12 GLY 47 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 2ekjA12 GLY 47 HA3 -0.03 0.14 0.72 -0.51 4.01 4.33 2ekjA12 LEU 48 H -0.03 0.10 -0.60 -0.55 8.37 7.29 2ekjA12 LEU 48 HA -0.02 0.07 0.37 -0.75 4.35 4.01 2ekjA12 LEU 48 HB2 -0.02 -0.00 0.03 -0.04 1.64 1.61 2ekjA12 LEU 48 HB3 -0.02 0.02 0.05 -0.04 1.64 1.65 2ekjA12 LEU 48 HG -0.04 -0.17 -0.00 -0.04 1.64 1.39 2ekjA12 LEU 48 HD13 -0.02 0.00 -0.24 -0.04 0.93 0.63 2ekjA12 LEU 48 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2ekjA12 GLY 49 H -0.04 -0.11 -0.24 -0.55 8.43 7.50 2ekjA12 GLY 49 HA2 -0.02 0.05 0.45 -0.51 4.01 3.99 2ekjA12 GLY 49 HA3 -0.03 -0.04 0.29 -0.51 4.01 3.72 2ekjA12 PRO 50 HA -0.02 0.11 0.39 -0.51 4.44 4.41 2ekjA12 PRO 50 HB2 -0.03 0.06 0.07 -0.04 2.28 2.34 2ekjA12 PRO 50 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 2ekjA12 PRO 50 HG2 -0.01 0.03 -0.05 -0.04 2.03 1.96 2ekjA12 PRO 50 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2ekjA12 PRO 50 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 2ekjA12 PRO 50 HD3 -0.01 0.13 0.18 -0.04 3.65 3.92 2ekjA12 GLU 51 H -0.04 0.13 0.15 -0.55 8.60 8.29 2ekjA12 GLU 51 HA -0.10 0.20 0.94 -0.75 4.29 4.57 2ekjA12 GLU 51 HB2 -0.04 0.00 -0.07 -0.04 2.09 1.94 2ekjA12 GLU 51 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 2ekjA12 GLU 51 HG2 -0.08 0.05 -0.14 -0.04 2.34 2.13 2ekjA12 GLU 51 HG3 -0.09 0.05 -0.05 -0.04 2.34 2.21 2ekjA12 LYS 52 H -0.30 0.44 0.20 -0.55 8.42 8.21 2ekjA12 LYS 52 HA -0.18 0.15 0.94 -0.75 4.32 4.48 2ekjA12 LYS 52 HB2 -1.15 0.16 0.04 -0.04 1.87 0.87 2ekjA12 LYS 52 HB3 -0.47 -0.05 0.08 -0.04 1.79 1.32 2ekjA12 LYS 52 HG2 -0.16 -0.07 -0.43 -0.04 1.46 0.76 2ekjA12 LYS 52 HG3 -0.17 0.02 -0.09 -0.04 1.46 1.18 2ekjA12 LYS 52 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2ekjA12 LYS 52 HD3 -0.08 0.02 0.07 -0.04 1.68 1.65 2ekjA12 LYS 52 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.83 2ekjA12 LYS 52 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2ekjA12 SER 53 H -0.20 0.22 0.22 -0.55 8.46 8.15 2ekjA12 SER 53 HA -0.44 0.20 0.92 -0.75 4.49 4.42 2ekjA12 SER 53 HB2 -0.32 0.02 -0.25 -0.04 3.95 3.36 2ekjA12 SER 53 HB3 -0.33 -0.09 -0.03 -0.04 3.93 3.44 2ekjA12 VAL 54 H -0.49 0.75 0.29 -0.55 8.24 8.23 2ekjA12 VAL 54 HA -0.05 0.08 0.87 -0.75 4.13 4.27 2ekjA12 VAL 54 HB 0.04 0.07 0.04 -0.04 2.12 2.22 2ekjA12 VAL 54 HG13 0.14 -0.03 -0.30 -0.04 0.97 0.75 2ekjA12 VAL 54 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 2ekjA12 SER 55 H 0.14 0.10 0.15 -0.55 8.46 8.31 2ekjA12 SER 55 HA 0.37 0.11 0.58 -0.75 4.49 4.80 2ekjA12 SER 55 HB2 0.24 -0.02 0.13 -0.04 3.95 4.27 2ekjA12 SER 55 HB3 0.21 0.01 -0.05 -0.04 3.93 4.06 2ekjA12 VAL 56 H 0.28 0.22 0.26 -0.55 8.24 8.46 2ekjA12 VAL 56 HA 0.15 0.19 0.86 -0.75 4.13 4.58 2ekjA12 VAL 56 HB 0.41 -0.01 0.06 -0.04 2.12 2.54 2ekjA12 VAL 56 HG13 0.24 0.02 -0.21 -0.04 0.97 0.99 2ekjA12 VAL 56 HG23 0.21 0.07 -0.26 -0.04 0.95 0.93 2ekjA12 PRO 57 HA 0.08 0.07 0.57 -0.51 4.44 4.64 2ekjA12 PRO 57 HB2 0.04 -0.06 0.15 -0.04 2.28 2.37 2ekjA12 PRO 57 HB3 0.04 0.05 0.16 -0.04 2.02 2.23 2ekjA12 PRO 57 HG2 0.02 0.00 0.20 -0.04 2.03 2.22 2ekjA12 PRO 57 HG3 0.03 0.05 0.14 -0.04 2.03 2.21 2ekjA12 PRO 57 HD2 0.09 0.16 0.23 -0.04 3.68 4.12 2ekjA12 PRO 57 HD3 0.08 0.15 0.18 -0.04 3.65 4.02 2ekjA12 GLY 58 H 0.00 0.23 0.34 -0.55 8.43 8.46 2ekjA12 GLY 58 HA2 -0.14 0.05 0.28 -0.51 4.01 3.69 2ekjA12 GLY 58 HA3 -0.17 0.18 0.33 -0.51 4.01 3.84 2ekjA12 ALA 59 H 0.03 -0.09 -0.58 -0.55 8.40 7.22 2ekjA12 ALA 59 HA 0.04 -0.02 0.33 -0.75 4.34 3.93 2ekjA12 ALA 59 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 2ekjA12 ARG 60 H 0.03 0.46 -0.07 -0.55 8.46 8.33 2ekjA12 ARG 60 HA -0.12 0.11 0.86 -0.75 4.34 4.43 2ekjA12 ARG 60 HB2 -0.65 -0.09 0.16 -0.04 1.90 1.28 2ekjA12 ARG 60 HB3 -0.20 -0.06 0.08 -0.04 1.80 1.59 2ekjA12 ARG 60 HG2 -0.04 0.25 0.12 -0.04 1.67 1.96 2ekjA12 ARG 60 HG3 -0.28 0.07 -0.05 -0.04 1.67 1.38 2ekjA12 ARG 60 HD2 -0.06 -0.03 0.11 -0.04 3.22 3.20 2ekjA12 ARG 60 HD3 -0.22 0.00 0.09 -0.04 3.22 3.04 2ekjA12 SER 61 H -0.32 0.09 0.15 -0.55 8.46 7.84 2ekjA12 SER 61 HA -0.46 0.23 0.80 -0.75 4.49 4.31 2ekjA12 SER 61 HB2 -0.14 0.02 0.02 -0.04 3.95 3.81 2ekjA12 SER 61 HB3 -0.39 0.00 0.22 -0.04 3.93 3.73 2ekjA12 HIS 62 H -0.72 0.18 -0.12 -0.55 8.41 7.19 2ekjA12 HIS 62 HA -1.11 0.25 0.88 -0.75 4.63 3.90 2ekjA12 HIS 62 HB2 -0.30 0.04 0.07 -0.04 3.26 3.03 2ekjA12 HIS 62 HB3 -0.42 0.01 -0.11 -0.04 3.20 2.63 2ekjA12 HIS 62 HD2 -0.19 0.01 -0.03 -0.04 6.97 6.71 2ekjA12 HIS 62 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 2ekjA12 VAL 63 H -0.13 0.79 0.39 -0.55 8.24 8.74 2ekjA12 VAL 63 HA 0.04 0.08 0.65 -0.75 4.13 4.15 2ekjA12 VAL 63 HB 0.14 0.02 -0.32 -0.04 2.12 1.92 2ekjA12 VAL 63 HG13 0.20 0.01 -0.26 -0.04 0.97 0.88 2ekjA12 VAL 63 HG23 0.06 -0.01 0.08 -0.04 0.95 1.04 2ekjA12 THR 64 H 0.01 0.20 0.18 -0.55 8.28 8.12 2ekjA12 THR 64 HA -0.05 0.27 1.04 -0.75 4.39 4.90 2ekjA12 THR 64 HB -0.04 0.01 0.03 -0.04 4.32 4.27 2ekjA12 THR 64 HG23 -0.07 -0.02 -0.22 -0.04 1.22 0.88 2ekjA12 LEU 65 H -0.16 0.47 0.18 -0.55 8.37 8.32 2ekjA12 LEU 65 HA -0.28 0.22 0.91 -0.75 4.35 4.44 2ekjA12 LEU 65 HB2 -0.50 -0.07 0.20 -0.04 1.64 1.24 2ekjA12 LEU 65 HB3 -1.15 0.08 0.00 -0.04 1.64 0.53 2ekjA12 LEU 65 HG -0.18 -0.02 -0.20 -0.04 1.64 1.20 2ekjA12 LEU 65 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.59 2ekjA12 LEU 65 HD23 -0.27 0.00 -0.17 -0.04 0.89 0.41 2ekjA12 PRO 66 HA -0.11 0.08 0.52 -0.51 4.44 4.43 2ekjA12 PRO 66 HB2 -0.05 0.01 0.08 -0.04 2.28 2.28 2ekjA12 PRO 66 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.98 2ekjA12 PRO 66 HG2 -0.05 0.04 -0.00 -0.04 2.03 1.98 2ekjA12 PRO 66 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 2ekjA12 PRO 66 HD2 -0.13 0.11 0.27 -0.04 3.68 3.88 2ekjA12 PRO 66 HD3 -0.09 0.22 -0.05 -0.04 3.65 3.69 2ekjA12 ASP 67 H -0.06 0.10 0.25 -0.55 8.40 8.14 2ekjA12 ASP 67 HA -0.02 -0.02 0.41 -0.75 4.63 4.24 2ekjA12 ASP 67 HB2 -0.00 -0.09 -0.10 -0.04 2.71 2.47 2ekjA12 ASP 67 HB3 0.01 0.17 0.14 -0.04 2.70 2.98 2ekjA12 LEU 68 H -0.08 0.29 -0.03 -0.55 8.37 8.01 2ekjA12 LEU 68 HA -0.14 0.17 0.77 -0.75 4.35 4.40 2ekjA12 LEU 68 HB2 -0.16 -0.17 -0.65 -0.04 1.64 0.62 2ekjA12 LEU 68 HB3 -0.22 0.05 -0.09 -0.04 1.64 1.34 2ekjA12 LEU 68 HG -0.38 0.31 -0.31 -0.04 1.64 1.22 2ekjA12 LEU 68 HD13 -0.34 -0.07 -0.12 -0.04 0.93 0.36 2ekjA12 LEU 68 HD23 -1.27 0.00 -0.09 -0.04 0.89 -0.51 2ekjA12 GLN 69 H 0.13 0.08 0.08 -0.55 8.47 8.22 2ekjA12 GLN 69 HA 0.06 0.19 0.84 -0.75 4.36 4.70 2ekjA12 GLN 69 HB2 0.24 0.00 0.04 -0.04 2.15 2.39 2ekjA12 GLN 69 HB3 0.09 -0.04 0.11 -0.04 2.02 2.14 2ekjA12 GLN 69 HG2 0.13 0.02 -0.17 -0.04 2.40 2.34 2ekjA12 GLN 69 HG3 0.10 -0.02 -0.02 -0.04 2.39 2.42 2ekjA12 GLN 69 HE21 0.05 0.06 -0.15 -0.04 6.97 6.89 2ekjA12 GLN 69 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 2ekjA12 ALA 70 H 0.05 0.13 0.16 -0.55 8.40 8.19 2ekjA12 ALA 70 HA 0.04 0.24 1.02 -0.75 4.34 4.88 2ekjA12 ALA 70 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 2ekjA12 ALA 71 H 0.04 0.38 -0.12 -0.55 8.40 8.16 2ekjA12 ALA 71 HA 0.03 0.08 0.13 -0.75 4.34 3.83 2ekjA12 ALA 71 HB3 0.02 0.02 -0.05 -0.04 1.41 1.35 2ekjA12 THR 72 H 0.08 0.09 -0.24 -0.55 8.28 7.67 2ekjA12 THR 72 HA -0.00 0.06 0.63 -0.75 4.39 4.32 2ekjA12 THR 72 HB 0.11 -0.05 -0.09 -0.04 4.32 4.25 2ekjA12 THR 72 HG23 -0.18 0.05 -0.07 -0.04 1.22 0.98 2ekjA12 LYS 73 H 0.00 0.12 0.03 -0.55 8.42 8.02 2ekjA12 LYS 73 HA 0.14 0.30 0.02 -0.75 4.32 4.03 2ekjA12 LYS 73 HB2 0.05 -0.16 -0.23 -0.04 1.87 1.49 2ekjA12 LYS 73 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 2ekjA12 LYS 73 HG2 -0.02 -0.03 -0.38 -0.04 1.46 0.99 2ekjA12 LYS 73 HG3 -0.00 0.06 -0.09 -0.04 1.46 1.38 2ekjA12 LYS 73 HD2 -0.06 -0.08 -0.01 -0.04 1.69 1.50 2ekjA12 LYS 73 HD3 -0.08 -0.12 -0.11 -0.04 1.68 1.32 2ekjA12 LYS 73 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.91 2ekjA12 LYS 73 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 2ekjA12 TYR 74 H 0.16 -0.04 0.06 -0.55 8.29 7.92 2ekjA12 TYR 74 HA 0.04 0.08 0.74 -0.75 4.56 4.66 2ekjA12 TYR 74 HB2 0.04 0.01 0.01 -0.04 3.06 3.08 2ekjA12 TYR 74 HB3 0.13 -0.05 -0.09 -0.04 2.98 2.92 2ekjA12 TYR 74 HD2 0.14 -0.10 -0.36 -0.04 7.15 6.79 2ekjA12 TYR 74 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 2ekjA12 ARG 75 H 0.02 0.18 0.29 -0.55 8.46 8.39 2ekjA12 ARG 75 HA 0.04 0.04 0.31 -0.75 4.34 3.98 2ekjA12 ARG 75 HB2 -0.01 -0.10 0.10 -0.04 1.90 1.86 2ekjA12 ARG 75 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 2ekjA12 ARG 75 HG2 0.00 -0.05 -0.14 -0.04 1.67 1.44 2ekjA12 ARG 75 HG3 0.00 -0.06 -0.08 -0.04 1.67 1.49 2ekjA12 ARG 75 HD2 -0.01 0.07 -0.07 -0.04 3.22 3.17 2ekjA12 ARG 75 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2ekjA12 VAL 76 H 0.06 0.69 0.56 -0.55 8.24 9.00 2ekjA12 VAL 76 HA 0.08 0.03 0.53 -0.75 4.13 4.01 2ekjA12 VAL 76 HB 0.05 0.01 0.22 -0.04 2.12 2.36 2ekjA12 VAL 76 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 2ekjA12 VAL 76 HG23 0.10 0.01 -0.00 -0.04 0.95 1.02 2ekjA12 LEU 77 H -0.03 0.64 0.10 -0.55 8.37 8.53 2ekjA12 LEU 77 HA -0.06 0.39 0.75 -0.75 4.35 4.67 2ekjA12 LEU 77 HB2 -0.06 0.25 0.21 -0.04 1.64 2.01 2ekjA12 LEU 77 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.44 2ekjA12 LEU 77 HG -0.03 -0.05 -0.35 -0.04 1.64 1.17 2ekjA12 LEU 77 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.75 2ekjA12 LEU 77 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2ekjA12 VAL 78 H -0.16 0.53 0.24 -0.55 8.24 8.30 2ekjA12 VAL 78 HA -0.25 0.25 0.90 -0.75 4.13 4.29 2ekjA12 VAL 78 HB -0.54 0.02 -0.02 -0.04 2.12 1.54 2ekjA12 VAL 78 HG13 -0.98 -0.01 -0.21 -0.04 0.97 -0.27 2ekjA12 VAL 78 HG23 -0.56 -0.02 -0.27 -0.04 0.95 0.06 2ekjA12 SER 79 H -0.10 0.31 0.10 -0.55 8.46 8.22 2ekjA12 SER 79 HA -0.04 0.19 0.77 -0.75 4.49 4.65 2ekjA12 SER 79 HB2 0.12 -0.07 0.01 -0.04 3.95 3.97 2ekjA12 SER 79 HB3 0.04 0.21 -0.08 -0.04 3.93 4.06 2ekjA12 ALA 80 H 0.00 0.18 0.14 -0.55 8.40 8.18 2ekjA12 ALA 80 HA 0.03 0.09 0.66 -0.75 4.34 4.36 2ekjA12 ALA 80 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2ekjA12 ILE 81 H -0.46 0.41 0.37 -0.55 8.25 8.02 2ekjA12 ILE 81 HA -0.30 0.07 0.81 -0.75 4.18 4.00 2ekjA12 ILE 81 HB -1.01 0.05 0.25 -0.04 1.89 1.13 2ekjA12 ILE 81 HG12 -0.60 -0.05 -0.04 -0.04 1.49 0.75 2ekjA12 ILE 81 HG13 -0.24 -0.01 -0.05 -0.04 1.21 0.87 2ekjA12 ILE 81 HG23 -0.36 -0.03 -0.13 -0.04 0.93 0.38 2ekjA12 ILE 81 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 2ekjA12 TYR 82 H -0.07 0.30 -0.07 -0.55 8.29 7.89 2ekjA12 TYR 82 HA -0.06 0.09 0.93 -0.75 4.56 4.77 2ekjA12 TYR 82 HB2 -0.03 0.11 0.14 -0.04 3.06 3.24 2ekjA12 TYR 82 HB3 -0.03 -0.13 0.17 -0.04 2.98 2.96 2ekjA12 TYR 82 HD2 -0.03 0.17 0.09 -0.04 7.15 7.34 2ekjA12 TYR 82 HE2 0.01 0.19 -0.11 -0.04 6.85 6.90 2ekjA12 ALA 83 H 0.13 0.18 0.15 -0.55 8.40 8.31 2ekjA12 ALA 83 HA 0.04 0.09 0.37 -0.75 4.34 4.08 2ekjA12 ALA 83 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2ekjA12 ALA 84 H 0.07 0.01 -0.14 -0.55 8.40 7.79 2ekjA12 ALA 84 HA 0.02 0.11 0.53 -0.75 4.34 4.25 2ekjA12 ALA 84 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 2ekjA12 GLY 85 H 0.11 0.01 -0.17 -0.55 8.43 7.84 2ekjA12 GLY 85 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 2ekjA12 GLY 85 HA3 0.04 0.10 0.37 -0.51 4.01 4.00 2ekjA12 ARG 86 H 0.02 0.16 0.16 -0.55 8.46 8.25 2ekjA12 ARG 86 HA 0.03 0.23 1.08 -0.75 4.34 4.93 2ekjA12 ARG 86 HB2 -0.01 0.15 -0.13 -0.04 1.90 1.87 2ekjA12 ARG 86 HB3 -0.09 -0.12 0.00 -0.04 1.80 1.56 2ekjA12 ARG 86 HG2 -0.02 -0.09 0.08 -0.04 1.67 1.60 2ekjA12 ARG 86 HG3 0.02 0.04 -0.03 -0.04 1.67 1.65 2ekjA12 ARG 86 HD2 0.04 0.08 -0.11 -0.04 3.22 3.19 2ekjA12 ARG 86 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.02 2ekjA12 SER 87 H 0.11 0.60 0.24 -0.55 8.46 8.87 2ekjA12 SER 87 HA 0.08 0.07 0.50 -0.75 4.49 4.39 2ekjA12 SER 87 HB2 0.09 -0.06 0.04 -0.04 3.95 3.97 2ekjA12 SER 87 HB3 0.26 -0.07 -0.18 -0.04 3.93 3.90 2ekjA12 GLU 88 H 0.04 0.03 0.12 -0.55 8.60 8.25 2ekjA12 GLU 88 HA 0.02 0.06 0.33 -0.75 4.29 3.95 2ekjA12 GLU 88 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 2ekjA12 GLU 88 HB3 0.02 -0.03 0.14 -0.04 1.99 2.08 2ekjA12 GLU 88 HG2 0.02 -0.08 -0.02 -0.04 2.34 2.22 2ekjA12 GLU 88 HG3 0.00 0.10 -0.46 -0.04 2.34 1.94 2ekjA12 ALA 89 H 0.01 0.07 0.16 -0.55 8.40 8.09 2ekjA12 ALA 89 HA -0.02 0.45 0.94 -0.75 4.34 4.96 2ekjA12 ALA 89 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.29 2ekjA12 VAL 90 H -0.08 0.67 0.31 -0.55 8.24 8.59 2ekjA12 VAL 90 HA -0.03 0.08 0.95 -0.75 4.13 4.38 2ekjA12 VAL 90 HB -0.04 0.01 0.04 -0.04 2.12 2.09 2ekjA12 VAL 90 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 2ekjA12 VAL 90 HG23 -0.14 -0.02 0.18 -0.04 0.95 0.93 2ekjA12 SER 91 H -0.02 0.12 0.15 -0.55 8.46 8.17 2ekjA12 SER 91 HA -0.02 0.25 0.47 -0.75 4.49 4.44 2ekjA12 SER 91 HB2 -0.01 -0.03 -0.06 -0.04 3.95 3.82 2ekjA12 SER 91 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 2ekjA12 ALA 92 H 0.01 0.12 0.03 -0.55 8.40 8.01 2ekjA12 ALA 92 HA 0.02 0.04 0.55 -0.75 4.34 4.19 2ekjA12 ALA 92 HB3 0.03 0.07 -0.06 -0.04 1.41 1.40 2ekjA12 THR 93 H 0.02 0.20 0.11 -0.55 8.28 8.07 2ekjA12 THR 93 HA 0.04 0.07 0.66 -0.75 4.39 4.41 2ekjA12 THR 93 HB 0.02 -0.05 -0.05 -0.04 4.32 4.19 2ekjA12 THR 93 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 2ekjA12 GLY 94 H 0.08 0.01 0.08 -0.55 8.43 8.05 2ekjA12 GLY 94 HA2 0.04 0.23 0.91 -0.51 4.01 4.68 2ekjA12 GLY 94 HA3 0.05 0.10 0.26 -0.51 4.01 3.91 2ekjA12 GLN 95 H 0.03 0.17 -0.02 -0.55 8.47 8.12 2ekjA12 GLN 95 HA 0.06 -0.17 0.26 -0.75 4.36 3.76 2ekjA12 GLN 95 HB2 0.02 -0.05 0.07 -0.04 2.15 2.16 2ekjA12 GLN 95 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2ekjA12 GLN 95 HG2 0.03 0.39 -0.28 -0.04 2.40 2.50 2ekjA12 GLN 95 HG3 0.02 -0.12 -0.13 -0.04 2.39 2.12 2ekjA12 GLN 95 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 2ekjA12 GLN 95 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2ekjA12 THR 96 H 0.09 -0.07 -0.23 -0.55 8.28 7.52 2ekjA12 THR 96 HA 0.03 0.12 0.38 -0.75 4.39 4.17 2ekjA12 THR 96 HB 0.03 0.01 0.21 -0.04 4.32 4.54 2ekjA12 THR 96 HG23 0.06 0.03 -0.03 -0.04 1.22 1.25 2ekjA12 ALA 97 H 0.01 0.16 0.01 -0.55 8.40 8.03 2ekjA12 ALA 97 HA 0.01 0.17 0.57 -0.75 4.34 4.34 2ekjA12 ALA 97 HB3 -0.00 0.01 -0.17 -0.04 1.41 1.21 2ekjA12 CYS 98 H 0.01 0.21 0.14 -0.55 8.50 8.31 2ekjA12 CYS 98 HA 0.01 0.16 0.90 -0.75 4.58 4.91 2ekjA12 CYS 98 HB2 0.01 -0.05 0.06 -0.04 2.97 2.95 2ekjA12 CYS 98 HB3 0.01 0.01 -0.04 -0.04 2.97 2.91 2ekjA12 PRO 99 HA 0.00 0.09 0.41 -0.51 4.44 4.43 2ekjA12 PRO 99 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 2ekjA12 PRO 99 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2ekjA12 PRO 99 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 2ekjA12 PRO 99 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2ekjA12 PRO 99 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2ekjA12 PRO 99 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2ekjA12 SER 100 H 0.00 -0.03 -0.25 -0.55 8.46 7.64 2ekjA12 SER 100 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2ekjA12 SER 100 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 2ekjA12 SER 100 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2ekjA12 GLY 101 H 0.00 0.03 0.11 -0.55 8.43 8.02 2ekjA12 GLY 101 HA2 -0.00 0.22 0.71 -0.51 4.01 4.43 2ekjA12 GLY 101 HA3 -0.00 -0.06 0.41 -0.51 4.01 3.84 2ekjA12 PRO 102 HA -0.00 0.16 0.42 -0.51 4.44 4.51 2ekjA12 PRO 102 HB2 -0.00 -0.08 0.08 -0.04 2.28 2.23 2ekjA12 PRO 102 HB3 -0.00 0.12 0.14 -0.04 2.02 2.23 2ekjA12 PRO 102 HG2 -0.00 -0.20 0.07 -0.04 2.03 1.86 2ekjA12 PRO 102 HG3 -0.00 0.13 0.09 -0.04 2.03 2.21 2ekjA12 PRO 102 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 2ekjA12 PRO 102 HD3 -0.00 0.23 0.19 -0.04 3.65 4.03 2ekjA12 SER 103 H -0.00 0.15 0.14 -0.55 8.46 8.20 2ekjA12 SER 103 HA -0.00 0.11 0.31 -0.75 4.49 4.15 2ekjA12 SER 103 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 2ekjA12 SER 103 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2ekjA12 SER 104 H -0.00 -0.06 -0.40 -0.55 8.46 7.45 2ekjA12 SER 104 HA -0.00 0.10 0.45 -0.75 4.49 4.29 2ekjA12 SER 104 HB2 -0.00 -0.09 0.02 -0.04 3.95 3.84 2ekjA12 SER 104 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.90 2ekjA12 GLY 105 H -0.00 -0.04 -0.31 -0.55 8.43 7.54 2ekjA12 GLY 105 HA2 -0.00 -0.01 0.11 -0.51 4.01 3.60 2ekjA12 GLY 105 HA3 -0.00 0.18 0.38 -0.51 4.01 4.06